N-[[2-fluoro-4-[1-(6-isocyano-5-methyl-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide

C24H21FN6OS — CID 159984212

About N-[[2-fluoro-4-[1-(6-isocyano-5-methyl-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide

N-[[2-fluoro-4-[1-(6-isocyano-5-methyl-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 159984212) has the molecular formula C24H21FN6OS and a molecular weight of 460.54 g/mol. Its IUPAC name is N-[[2-fluoro-4-[1-(6-isocyano-5-methyl-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[[2-fluoro-4-[1-(6-isocyano-5-methyl-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide
• PubChem CID: 159984212
• Molecular Formula: C24H21FN6OS
• Molecular Weight: 460.54 g/mol
• Exact Mass: 460.15
• IUPAC Name: N-[[2-fluoro-4-[1-(6-isocyano-5-methyl-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide
• SMILES: [C-]#[N+]c1ncc(-n2nc(C)c(-c3ccc(CNC(=O)c4scnc4C)c(F)c3)c2C)cc1C
• InChI: InChI=1S/C24H21FN6OS/c1-13-8-19(11-27-23(13)26-5)31-16(4)21(14(2)30-31)17-6-7-18(20(25)9-17)10-28-24(32)22-15(3)29-12-33-22/h6-9,11-12H,10H2,1-4H3,(H,28,32)
• InChIKey: OGCYKQKHPFBTMD-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 77.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.54
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-4-[1-(6-isocyano-5-methyl-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[[2-fluoro-4-[1-(6-isocyano-5-methyl-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide (CID 159984212) is N-[[2-fluoro-4-[1-(6-isocyano-5-methyl-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[[2-fluoro-4-[1-(6-isocyano-5-methyl-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[[2-fluoro-4-[1-(6-isocyano-5-methyl-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide is [C-]#[N+]c1ncc(-n2nc(C)c(-c3ccc(CNC(=O)c4scnc4C)c(F)c3)c2C)cc1C.

What is the InChIKey of N-[[2-fluoro-4-[1-(6-isocyano-5-methyl-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide?

The InChIKey is OGCYKQKHPFBTMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6OS/c1-13-8-19(11-27-23(13)26-5)31-16(4)21(14(2)30-31)17-6-7-18(20(25)9-17)10-28-24(32)22-15(3)29-12-33-22/h6-9,11-12H,10H2,1-4H3,(H,28,32).

What are the key properties of N-[[2-fluoro-4-[1-(6-isocyano-5-methyl-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide?

N-[[2-fluoro-4-[1-(6-isocyano-5-methyl-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 460.54 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-fluoro-4-[1-(6-isocyano-5-methyl-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 159984212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).